N-[[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine

C13H15BrFN3O — CID 63071728

IUPACN-[[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(-n2cc(Br)cn2)c(F)c1
InChIInChI=1S/C13H15BrFN3O/c1-19-5-4-16-7-10-2-3-13(12(15)6-10)18-9-11(14)8-17-18/h2-3,6,8-9,16H,4-5,7H2,1H3
InChIKeyAYIDCNFGPCAHCK-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.51
Rot. Bonds6

About N-[[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine

N-[[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine (PubChem CID 63071728) has the molecular formula C13H15BrFN3O and a molecular weight of 328.19 g/mol. Its IUPAC name is N-[[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine
PubChem CID63071728
Molecular FormulaC13H15BrFN3O
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC NameN-[[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(-n2cc(Br)cn2)c(F)c1
InChIInChI=1S/C13H15BrFN3O/c1-19-5-4-16-7-10-2-3-13(12(15)6-10)18-9-11(14)8-17-18/h2-3,6,8-9,16H,4-5,7H2,1H3
InChIKeyAYIDCNFGPCAHCK-UHFFFAOYSA-N
XLogP2.51
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 55148000
N-[(3-fluoro-4-thiomorpholin-4-ylphenyl)methyl]-2-methoxyethanamine
CID 63058750
1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]propan-2-amine
CID 63815553
N-[[4-(azocan-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine
CID 63060536
N-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine
CID 54909733
N-[[2-(4-bromopyrazol-1-yl)-5-fluorophenyl]methyl]propan-1-amine
CID 54909608
N'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 107951104
N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 107288905
N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66207079
N-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]propan-1-amine
CID 43275370
1-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-4-methylpiperidin-3-ol
CID 102960923
N-[(3-chloro-4-pyrazol-1-ylphenyl)methyl]-2-methoxyethanamine
CID 81150264

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine (CID 63071728) is N-[[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(-n2cc(Br)cn2)c(F)c1.
What is the InChIKey of N-[[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine?
The InChIKey is AYIDCNFGPCAHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O/c1-19-5-4-16-7-10-2-3-13(12(15)6-10)18-9-11(14)8-17-18/h2-3,6,8-9,16H,4-5,7H2,1H3.
What are the key properties of N-[[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine?
N-[[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine has a molecular weight of 328.19 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63071728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).